Continued Development and Maintenance of the UltraScan Software

项目概要/摘要 我们建议继续开发和支持UltraScan-III（US 3）软件套件，并开发新的 代码和方法，以解决具有挑战性的生物医学研究问题，可以解决最新的 可用于分析超浓缩和小角度X射线和中子束线的仪器 散射实验（SAXS/SANS）实验。UltraScan是一个全面的工具包， 水动力学实验和模拟数据。这些实验包括分析超离心， SAXS/SANS，以及珠建模模拟。对该项目的支持将确保继续提供 一个成熟的多平台分析套件，具有任何其他软件都没有的重要和独特功能 包装件.其中最主要的是超级计算能力的紧密集成，LIMS支持 协作和专门的分析例程。US 3在AUC和SAXS/SANS中得到广泛使用 社区，并提供最强大的优化和模拟算法，从而 无与伦比的细节UltraScan提供最高的吞吐量、灵活的现代GUI和全面的列表 分析程序。拟议的发展包括自动化数据采集和分析工作流程， 改进浮动数据拟合，改进二维网格，支持密度分布 分析对于准确表征和定量病毒载体、载脂纳米颗粒 与癌症药物或核酸，以及用于递送药物或CRISPR技术的其他载体。

Project Summary/Abstract We propose to continue development and support for the UltraScan-III (US3) software suite and develop new code and methods to address challenging biomedical research questions that can be solved with the latest instruments available for analytical ultracentrifugation and at beamlines for small-angle X-ray and neutron scattering experiments (SAXS/SANS) experiments. UltraScan is a comprehensive toolkit for the analysis of data from hydrodynamic experiments and simulations. Such experiments include analytical ultracentrifugation, SAXS/SANS, as well as bead modeling simulations. Support for this project will assure continued availability of a mature multi-platform analysis suite with important and unique capabilities not found in any other software packages. Chief among them are tight integration of supercomputing capabilities, LIMS support for collaboration, and specialized analysis routines. US3 enjoys widespread use in the AUC and SAXS/SANS communities, and offers the most robust optimization and simulation algorithms available, resulting in unmatched detail. UltraScan provides the highest throughput, a flexible, modern GUI, and a comprehensive list of analysis routines. Proposed developments include automated data acquisition and analysis workflows, improvements in the fitting of floating data, improved two-dimensional grids, support for density distribution analysis critical for the accurate characterization and quantification of viral vectors, lipid nanoparticles loaded with cancer drugs or nucleic acids, and other vectors used for the delivery of medicines or CRISPR technology.